1-(4-fluoro-3-methoxyphenyl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

C25H25FN2O3 — CID 45226044

About 1-(4-fluoro-3-methoxyphenyl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole

1-(4-fluoro-3-methoxyphenyl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (PubChem CID 45226044) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is 1-(4-fluoro-3-methoxyphenyl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 1-(4-fluoro-3-methoxyphenyl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
• PubChem CID: 45226044
• Molecular Formula: C25H25FN2O3
• Molecular Weight: 420.48 g/mol
• Exact Mass: 420.18
• IUPAC Name: 1-(4-fluoro-3-methoxyphenyl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
• SMILES: COCc1ccc(CN2CCc3c([nH]c4ccccc34)C2c2ccc(F)c(OC)c2)o1
• InChI: InChI=1S/C25H25FN2O3/c1-29-15-18-9-8-17(31-18)14-28-12-11-20-19-5-3-4-6-22(19)27-24(20)25(28)16-7-10-21(26)23(13-16)30-2/h3-10,13,25,27H,11-12,14-15H2,1-2H3
• InChIKey: RPRVNKWZTQUQIV-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 50.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.48
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methoxyphenyl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The IUPAC name of 1-(4-fluoro-3-methoxyphenyl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole (CID 45226044) is 1-(4-fluoro-3-methoxyphenyl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole.

What is the SMILES notation for 1-(4-fluoro-3-methoxyphenyl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The canonical SMILES for 1-(4-fluoro-3-methoxyphenyl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is COCc1ccc(CN2CCc3c([nH]c4ccccc34)C2c2ccc(F)c(OC)c2)o1.

What is the InChIKey of 1-(4-fluoro-3-methoxyphenyl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

The InChIKey is RPRVNKWZTQUQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-29-15-18-9-8-17(31-18)14-28-12-11-20-19-5-3-4-6-22(19)27-24(20)25(28)16-7-10-21(26)23(13-16)30-2/h3-10,13,25,27H,11-12,14-15H2,1-2H3.

What are the key properties of 1-(4-fluoro-3-methoxyphenyl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole?

1-(4-fluoro-3-methoxyphenyl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole has a molecular weight of 420.48 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluoro-3-methoxyphenyl)-2-[[5-(methoxymethyl)furan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole is sourced from PubChem (CID 45226044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).